5YAS

HYDROXYNITRILE LYASE COMPLEXED WITH HEXAFLUOROACETONE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X31
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X31
Temperature [K]	98
Detector technology	IMAGE PLATE
Collection date	1997-03
Detector	MARRESEARCH
Spacegroup name	C 2 2 21
Unit cell lengths	47.461, 106.441, 128.154
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.000 - 2.200
R-factor	0.187 *
Rwork	0.187
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yas
RMSD bond length	0.012
RMSD bond angle	2.600
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	16.000
High resolution limit [Å]	1.900	2.000 *
Rmerge	0.102 *	0.283 *
Number of reflections	22973
<I/σ(I)>	6.7
Completeness [%]	97.1	96.9 *
Redundancy	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5		0.1 M NATRIUM HEPES BUFFER PH=7.5 2 % PEG 400, 2.0 M AMMONIUM SULFATE, 20 DEGREES. SOAKING CONDITIONS: 25MM HEXAFLUOROACETONE HYDRATE

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG400	2 (%)
2	1	reservoir	ammonium sulfate	2.0 (M)
3	1	reservoir	sodium HEPES	0.1 (M)